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CHEMBLOCK-ZINC04593521

 MMsINC code: MMs00560021
Type: Neutral
Formula: C8H12N4O4
SMILES:   O=C1NC2NC(=O)NC2N1C(CC)C(O)=O
InChI:   InChI=1/C8H12N4O4/c1-2-3(6(13)14)12-5-4(10-8(12)16)9-7(15)11-5/h3-5H,2H2,1H3,(H,10,16)(H,13,14)(H2,9,11,15)/t3-,4+,5-/m1/s1

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Potential Energy
Epot(MMFF94)=-13.4792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.208 g/mol  logS: -0.09609  SlogP: -1.1602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210679  Sterimol/B1: 2.2051  Sterimol/B2: 3.04576  Sterimol/B3: 4.04552
  Sterimol/B4: 6.22292  Sterimol/L: 10.9114 
 
 Surface and Volume Properties
  Accessible surface: 385.365  Positive charged surface: 256.047  Negative charged surface: 129.318  Volume: 189.125
  Hydrophobic surface: 119.436  Hydrophilic surface: 265.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00560022
CHEMBLOCK-ZINC04593521